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HfIn2(BrF2)2

Alexandria ALEX

Alex-ID: agm004565152 · Space group: C2/m (#12)

Basic Information

Formula
HfIn2(BrF2)2
Alex-ID
agm004565152
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.91
ų
Cell a
5.4590
Å
Cell b
7.4817
Å
Cell c
7.4817
Å
α angle
48.11
°
β angle
93.67
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn2(BrF2)2
Hf
1.00 · 11.1%
In
2.00 · 22.2%
Br
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-2.4963
eV/atom
Corrected total energy
-46.9876
eV
Raw total energy
-46.9876
eV

Electronic Structure

Indirect band gap
3.2118
eV
Direct band gap
3.3564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

InBr HfF4

Computed at

2022-06-19 14:23:37.282000

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004565152
data_agm004565152
_cell_length_a     5.45899
_cell_length_b     7.48174
_cell_length_c     7.48174
_cell_angle_alpha  48.10811
_cell_angle_beta   93.66534
_cell_angle_gamma  93.66534
_cell_volume       226.91360
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  In1 In 0.06525 0.63363 0.63363 1.00000
  In2 In 0.93475 0.36637 0.36637 1.00000
  Br1 Br 0.34062 0.18060 0.18060 1.00000
  Br2 Br 0.65938 0.81940 0.81940 1.00000
  F1 F 0.25815 0.72589 0.19553 1.00000
  F2 F 0.74185 0.80447 0.27411 1.00000
  F3 F 0.74185 0.27411 0.80447 1.00000
  F4 F 0.25815 0.19553 0.72589 1.00000
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